Understanding Ring Puckering in Small Molecules and Cyclic Peptides

Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences

(2020) Shuzhe Wang et al.   Journal of Chemical Information and Modeling

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

(2019) Christoph Bannwarth et al.   Journal of Chemical Theory and Computation

Conformator: A Novel Method for the Generation of Conformer Ensembles

(2019) Nils-Ole Friedrich et al.   Journal of Chemical Information and Modeling

Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations

(2019) Stefan Grimme   Journal of Chemical Theory and Computation

Potential-Energy Surfaces for Ring-Puckering Motions of Flexible Cyclic Molecules through Cremer–Pople Coordinates: Computation, Analysis, and Fitting

(2019) Lorenzo Paoloni et al.   Journal of Chemical Theory and Computation

Conformational Control of Macrocycles by Remote Structural Modification

(2019) Solomon D. Appavoo et al.   CHEMICAL REVIEWS

Interplay of Ring Puckering and Hydrogen Bonding in Deoxyribonucleosides

(2019) Siying Lyu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ring Puckering Landscapes of Glycosaminoglycan-Related Monosaccharides from Molecular Dynamics Simulations

(2019) Irfan Alibay et al.   Journal of Chemical Information and Modeling

Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein–Ligand Complexes using ab Initio Calculations

(2019) Brajesh K. Rai et al.   Journal of Chemical Information and Modeling

Knowledge-Based Conformer Generation Using the Cambridge Structural Database

(2018) Jason C. Cole et al.   Journal of Chemical Information and Modeling

RingDecomposerLib: An Open-Source Implementation of Unique Ring Families and Other Cycle Bases

(2017) Florian Flachsenberg et al.   Journal of Chemical Information and Modeling

Insights into How Cyclic Peptides Switch Conformations

(2016) Sean M. McHugh et al.   Journal of Chemical Theory and Computation

Get Your Atoms in Order—An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm

(2015) Nadine Schneider et al.   Journal of Chemical Information and Modeling

ZINC 15 – Ligand Discovery for Everyone

(2015) Teague Sterling et al.   Journal of Chemical Information and Modeling

Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation

(2015) Sereina Riniker et al.   Journal of Chemical Information and Modeling

Host-guest complexes of calix[4]tubes - prediction of ion selectivity by quantum chemical calculations VI

(2014) Svetlana Begel et al.   JOURNAL OF MOLECULAR MODELING

How proteins bind macrocycles

(2014) Elizabeth A Villar et al.   Nature Chemical Biology

Macrocyclic Drugs and Clinical Candidates: What Can Medicinal Chemists Learn from Their Properties?

(2013) Fabrizio Giordanetto et al.   JOURNAL OF MEDICINAL CHEMISTRY

How Sugars Pucker: Electronic Structure Calculations Map the Kinetic Landscape of Five Biologically Paramount Monosaccharides and Their Implications for Enzymatic Catalysis

(2013) Heather B. Mayes et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

TFD: Torsion Fingerprints As a New Measure To Compare Small Molecule Conformations

(2012) Tanja Schulz-Gasch et al.   Journal of Chemical Information and Modeling

Unique Ring Families: A Chemically Meaningful Description of Molecular Ring Topologies

(2012) Adrian Kolodzik et al.   Journal of Chemical Information and Modeling

Conformational Analyses of the Reaction Coordinate of Glycosidases

(2011) Gideon J. Davies et al.   ACCOUNTS OF CHEMICAL RESEARCH

Macrocycles Are Great Cycles: Applications, Opportunities, and Challenges of Synthetic Macrocycles in Drug Discovery

(2011) Eric Marsault et al.   JOURNAL OF MEDICINAL CHEMISTRY

Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration

(2011) Saulius Gražulis et al.   NUCLEIC ACIDS RESEARCH

Confab - Systematic generation of diverse low-energy conformers

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database

(2010) Paul C. D. Hawkins et al.   Journal of Chemical Information and Modeling

Pickett angles and Cremer–Pople coordinates as collective variables for the enhanced sampling of six-membered ring conformations

(2010) M. Sega et al.   MOLECULAR PHYSICS

Crystallography Open Database – an open-access collection of crystal structures

(2009) Saulius Gražulis et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

The exploration of macrocycles for drug discovery — an underexploited structural class

(2008) Edward M. Driggers et al.   NATURE REVIEWS DRUG DISCOVERY

Highly selective complexation of metal ions by the self-tuning tetraazacalixpyridine macrocycles

(2008) Han-Yuan Gong et al.   TETRAHEDRON